simultaneous convergence

example/input.yaml

@@ -1,27 +1,24 @@
 PARAMS:
-  kpar: 8                   
+  kpar: 4                   
   # 'KPAR' tag to be used in VASP simulations
 
   ppn: 13                   
   # NPROCS/KPAR ; NPROCS: number of total processors to be used in VASP simulations  
 
-  reciprocal_density: 200   
+  reciprocal_density: 50    
   # reciprocal density that determines the k-grid using 'automatic_density_by_vol' method of pymatgen
 
   encutgw: 100              
   # ENCUTGW to be used in VASP simulations
 
-  nbgwfactor: 5             
+  nbgwfactor: 2             
   # NBANDS=nbgwfactor x nocc'; nocc' is the smallest multiple of ppn which is larger than number of occupied bands
 
-  nomegagw: 80              
+  nomegagw: 50              
   # NOMEGAGW to be used in VASP simulations
 
-  convparam: NBANDS         
-  # NBANDS/ENCUTGW/NOMEGA parameter to run convergence test for  
-
-  convsteps: 2              
-  # steps to be used for convergence test
+  convsteps: [50, 0, 0]             
+  # percentage increments to be used for convergence tests of NBANDS, ENCUTGW, NOMEGA 
 
   conviter: 5               
   # maximum number of iteration in convergence test 
@@ -39,27 +36,27 @@ STRUCTURE:
   mat_name: NEW_MAT         
   # unique identifier in the database when source=POSCAR
 
-  material_id: mp-661       
+  material_id: mp-149       
   # material_id of the input structure in MP database
 
 
 
 WFLOW_DESIGN:
 
-  skip_emc: false           
+  skip_emc: true            
   # set true to skip effective mass calculation                
 
-  skip_wannier: false       
+  skip_wannier: true        
   # set true to skip wannier bandstructure interpolation
 
-  skip_conv: false          
+  skip_conv: false         
   # set true to skip convergence test
 
-  skip_gw: false            
+  skip_gw: true             
   # set true to skip GW calculation
 
   scgw: true                
   # set true to perform self-consistent GW instead of G0W0
 
-  skip_bse: false            
+  skip_bse: true             
   # set true to skip BSE calculation

pyGWBSE/make_wflow.py

@@ -69,7 +69,6 @@ def create_wfs(struct, params_dict, vasp_cmd=None, sumo_cmd=None, wannier_cmd=No
     nbgwfactor=params["nbgwfactor"]
     encutgw=params["encutgw"]
     nomegagw=params["nomegagw"]
-    convparam=params["convparam"]
     convsteps=params["convsteps"]
     conviter=params["conviter"]
     enwinbse=params["enwinbse"]
@@ -90,21 +89,6 @@ def create_wfs(struct, params_dict, vasp_cmd=None, sumo_cmd=None, wannier_cmd=No
     print("You have ",nocc,"occupied bands")
     print("You have ",nkpt,"kpoints")
     print("You have ",mesh,"k-grid")
-    if not(skip_conv):
-        print("Will perform convergence test for: ",convparam)
-        print("Values that will be used for convergence test: ",end='')
-        if convparam=='NOMEGA':
-            initparam=nomegagw
-        if convparam=='NBANDS':
-            initparam=nbgwfactor
-        if convparam=='ENCUTGW':
-            initparam=encutgw
-        for citer in range(conviter):
-            if convparam=='NBANDS':
-                print(nbands*(initparam+citer*convsteps),end=' ')
-            else:
-                print(initparam+citer*convsteps,end=' ')
-    print( )
     print("KPAR=",kpar)
     print("reciprocal_density=",rd)
     if not(skip_bse):
@@ -134,7 +118,7 @@ def create_wfs(struct, params_dict, vasp_cmd=None, sumo_cmd=None, wannier_cmd=No
 
     ifw=ifw+1
     parents = fws[0]
-    fw = convFW(structure=struct, mat_name=mat_name, nbands=nbands, nbgwfactor=nbgwfactor, encutgw=encutgw, nomegagw=nomegagw, convparam=convparam, convsteps=convsteps, conviter=conviter, 
+    fw = convFW(structure=struct, mat_name=mat_name, nbands=nbands, nbgwfactor=nbgwfactor, encutgw=encutgw, nomegagw=nomegagw, convsteps=convsteps, conviter=conviter, 
                     tolerence=0.1, no_conv=skip_conv, vasp_cmd=vasp_cmd,db_file=db_file,parents=parents,kpar=kpar,nbandsgw=nbandsgw,reciprocal_density=rd)
     fws.append(fw)
 

pyGWBSE/wflows.py

@@ -5,7 +5,7 @@
 Defines standardized Fireworks that can be chained easily to perform various
 sequences of VASP calculations.
 """
-
+import numpy as np
 from atomate.common.firetasks.glue_tasks import PassCalcLocs
 from atomate.vasp.firetasks.write_inputs import WriteVaspFromIOSet
 from fireworks import Firework, Tracker
@@ -45,48 +45,64 @@ def __init__(self, mat_name=None, structure=None, nbands=None, kpar=None, recipr
 class convFW(Firework):
 
     def __init__(self, mat_name=None, structure=None, tolerence=None, no_conv=None, nbands=None,
-                 nbgwfactor=None, encutgw=None, nomegagw=None, convparam=None, convsteps=None, conviter=None,
+                 nbgwfactor=None, encutgw=None, nomegagw=None, convsteps=None, conviter=None,
                  kpar=None, nbandsgw=None, reciprocal_density=None, vasp_input_set=None, vasp_input_params=None,
-                 vasp_cmd="vasp",
-                 prev_calc_loc=True, prev_calc_dir=None, db_file=None, vasptodb_kwargs={}, parents=None, **kwargs):
+                 vasp_cmd="vasp", prev_calc_loc=True, prev_calc_dir=None, db_file=None, vasptodb_kwargs={}, parents=None, **kwargs):
         t = []
         name = "CONV"
         fw_name = "{}-{}".format(mat_name, name)
         niter = 0
+        nocc=nbands
+        convsteps=np.array(convsteps)*0.01
         for niter in range(conviter):
             niter = niter + 1
             files2copy = ['WAVECAR']
             task_label = 'Convergence_Iteration: ' + str(niter)
-            if convparam == 'NBANDS':
-                nbgwfactor = nbgwfactor + (niter - 1) * convsteps
-            if convparam == 'ENCUTGW':
-                encutgw = encutgw + (niter - 1) * convsteps
-            if convparam == 'NOMEGA':
-                nomegagw = nomegagw + (niter - 1) * convsteps
+
+            hviter=np.heaviside((niter-1),0) 
+
+            nbgwfactor = nbgwfactor + nbgwfactor*hviter*convsteps[0]
+            encutgw = encutgw + encutgw*hviter*convsteps[1]
+            nomegagw = nomegagw + nomegagw*hviter*convsteps[2] 
+
+            nbands=round(nocc*nbgwfactor)
+            encutgw=round(encutgw)
+            nomegagw=round(nomegagw)
+
+            if no_conv==False:
+                if hviter==0:
+                    print('Convergence test will be performed using following values')
+                    print('Iteration, NBANDS, ENCUTGW, NOMEGA')
+                print('%10i' %niter, '%7i' %nbands, '%8i' %encutgw, '%6i' %nomegagw)
+            else:
+                if hviter==0:
+                    print('values of follwing parameters will be used')
+                    print('NBANDS, ENCUTGW, NOMEGA')
+                    print('%7i' %nbands, '%8i' %encutgw, '%6i' %nomegagw)
+
             if prev_calc_dir:
                 t.append(CopyOutputFiles(additional_files=files2copy, calc_dir=prev_calc_dir, contcar_to_poscar=True))
             elif parents:
                 if prev_calc_loc:
                     t.append(
                         CopyOutputFiles(additional_files=files2copy, calc_loc=prev_calc_loc, contcar_to_poscar=True))
-            vasp_input_set = CreateInputs(structure, mode='DIAG', nbands=nbands * nbgwfactor, kpar=kpar,
+            vasp_input_set = CreateInputs(structure, mode='DIAG', nbands=nbands, kpar=kpar,
                                           reciprocal_density=reciprocal_density)
             t.append(WriteVaspFromIOSet(structure=structure,
                                         vasp_input_set=vasp_input_set,
                                         vasp_input_params=vasp_input_params))
             t.append(Run_Vasp(vasp_cmd=vasp_cmd))
-            vasp_input_set = CreateInputs(structure,mode='CONV',nbands=nbands*nbgwfactor,encutgw=encutgw,nomegagw=nomegagw,kpar=kpar,reciprocal_density=reciprocal_density,nbandsgw=nbandsgw)
+            vasp_input_set = CreateInputs(structure,mode='CONV',nbands=nbands,encutgw=encutgw,nomegagw=nomegagw,kpar=kpar,reciprocal_density=reciprocal_density,nbandsgw=nbandsgw)
             t.append(WriteVaspFromIOSet(structure=structure,
                                         vasp_input_set=vasp_input_set,
                                         vasp_input_params=vasp_input_params))
             if no_conv==False:
                 t.append(Run_Vasp(vasp_cmd=vasp_cmd))
-            t.append(SaveConvParams(nbands=nbands*nbgwfactor, encutgw=encutgw, nomegagw=nomegagw))
+            t.append(SaveConvParams(nbands=nbands, encutgw=encutgw, nomegagw=nomegagw))
             t.append(CheckBeConv(niter=niter, tolerence=tolerence, no_conv=no_conv))
             t.append(PasscalClocsCond(name=name))
             if no_conv==False:
-                t.append(gw2db(structure=structure, mat_name=mat_name, task_label=task_label, db_file=db_file,
-                           defuse_unsuccessful=False))
+                t.append(gw2db(structure=structure, mat_name=mat_name, task_label=task_label, db_file=db_file, defuse_unsuccessful=False))
             t.append(StopIfConverged())
         tracker = Tracker('vasp.log', nlines=100)
         super(convFW, self).__init__(t, parents=parents, name=fw_name, spec={"_trackers": [tracker]}, **kwargs)